762
  Mrv0541 02231214592D          

 43 49  0  0  1  0            999 V2000
    3.6847   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    6.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    4.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    5.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    6.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -4.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -2.6231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    3.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    1.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -5.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -3.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -6.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    5.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5617    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    5.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    4.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 38  1  0  0  0  0
  2 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
 26  4  1  1  0  0  0
  5 31  2  0  0  0  0
  6 36  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 32 35  2  0  0  0  0
 32 39  1  0  0  0  0
 33 42  1  0  0  0  0
 35 40  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  2  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00762

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26615881988518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
586.279134968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.776473122999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
586.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713039193992351

> <JCHEM_PKA_STRONGEST_BASIC>
9.47030373930492

> <JCHEM_POLAR_SURFACE_AREA>
112.50999999999999

> <JCHEM_REFRACTIVITY>
161.33029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irinotecan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00762

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Irinotecan

> <SYNONYMS>
Camptothecin-11

> <BRANDS>
Campto; Camptosar

> <SALTS>
Irinotecan Hydrochloride

$$$$